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ACROSORGANICS-ZINC01700183

MMsINC code: MMs00011362

Type: Neutral
Formula: C20H12Br2O2
SMILES:   Brc1cc2c(cc1)c(-c1c3c(cc(Br)cc3)ccc1O)c(O)cc2
InChI:   InChI=1/C20H12Br2O2/c21-13-3-5-15-11(9-13)1-7-17(23)19(15)20-16-6-4-14(22)10-12(16)2-8-18(20)24/h1-10,23-24H

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=91.2249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.122 g/mol  logS: -9.0239  SlogP: 6.5962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.316072  Sterimol/B1: 2.82921  Sterimol/B2: 3.63144  Sterimol/B3: 5.70459
  Sterimol/B4: 6.06  Sterimol/L: 14.3363 
 
 Surface and Volume Properties
  Accessible surface: 577.393  Positive charged surface: 213.35  Negative charged surface: 351.443  Volume: 333.25
  Hydrophobic surface: 501.414  Hydrophilic surface: 75.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.